1-octadec-9-enoyloxybutyl octadec-9-enoate

C40H74O4 — CID 54119316

IUPAC1-octadec-9-enoyloxybutyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-38(41)43-40(35-6-3)44-39(42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3
InChIKeyNMNCRUFPOWMPNJ-UHFFFAOYSA-N
MW619.03 g/mol
LogP13.27
Rot. Bonds34

About 1-octadec-9-enoyloxybutyl octadec-9-enoate

1-octadec-9-enoyloxybutyl octadec-9-enoate (PubChem CID 54119316) has the molecular formula C40H74O4 and a molecular weight of 619.03 g/mol. Its IUPAC name is 1-octadec-9-enoyloxybutyl octadec-9-enoate.

Molecular Properties

Compound Name1-octadec-9-enoyloxybutyl octadec-9-enoate
PubChem CID54119316
Molecular FormulaC40H74O4
Molecular Weight619.03 g/mol
Exact Mass618.56
IUPAC Name1-octadec-9-enoyloxybutyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-38(41)43-40(35-6-3)44-39(42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3
InChIKeyNMNCRUFPOWMPNJ-UHFFFAOYSA-N
XLogP13.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.03
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
1-decanoyloxybutyl decanoate
CID 141030652
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
1-aminobutyl octadec-9-enoate
CID 3018184
1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-icosanoyloxydodecyl icosanoate
CID 121388091
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461

Frequently Asked Questions

What is the IUPAC name of 1-octadec-9-enoyloxybutyl octadec-9-enoate?
The IUPAC name of 1-octadec-9-enoyloxybutyl octadec-9-enoate (CID 54119316) is 1-octadec-9-enoyloxybutyl octadec-9-enoate.
What is the SMILES notation for 1-octadec-9-enoyloxybutyl octadec-9-enoate?
The canonical SMILES for 1-octadec-9-enoyloxybutyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(CCC)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 1-octadec-9-enoyloxybutyl octadec-9-enoate?
The InChIKey is NMNCRUFPOWMPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-38(41)43-40(35-6-3)44-39(42)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,40H,4-18,23-37H2,1-3H3.
What are the key properties of 1-octadec-9-enoyloxybutyl octadec-9-enoate?
1-octadec-9-enoyloxybutyl octadec-9-enoate has a molecular weight of 619.03 g/mol, XLogP of 13.27, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadec-9-enoyloxybutyl octadec-9-enoate is sourced from PubChem (CID 54119316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).